1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide

C61H60F6N16OS4 — CID 158932726

About 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide

1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 158932726) has the molecular formula C61H60F6N16OS4 and a molecular weight of 1275.52 g/mol. Its IUPAC name is 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide
• PubChem CID: 158932726
• Molecular Formula: C61H60F6N16OS4
• Molecular Weight: 1275.52 g/mol
• Exact Mass: 1274.39
• IUPAC Name: 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1nc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cs1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1csc(N)n1
• InChI: InChI=1S/C32H31F3N8OS2.C29H29F3N8S2/c1-3-28(44)41-31-40-22(17-45-31)8-11-43-23(15-36)12-25-19(2)20(4-5-27(25)43)16-42-9-6-21(7-10-42)39-29-26-13-24(14-32(33,34)35)46-30(26)38-18-37-29;1-17-18(2-3-25-23(17)10-21(13-33)40(25)9-6-20-15-41-28(34)38-20)14-39-7-4-19(5-8-39)37-26-24-11-22(12-29(30,31)32)42-27(24)36-16-35-26/h3-5,12-13,17-18,21H,1,6-11,14,16H2,2H3,(H,37,38,39)(H,40,41,44);2-3,10-11,15-16,19H,4-9,12,14H2,1H3,(H2,34,38)(H,35,36,37)
• InChIKey: JJGQDCIFONSWBV-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 220.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.52
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide?

The IUPAC name of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide (CID 158932726) is 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide.

What is the SMILES notation for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide?

The canonical SMILES for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide is C=CC(=O)Nc1nc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cs1.Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCc1csc(N)n1.

What is the InChIKey of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide?

The InChIKey is JJGQDCIFONSWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F3N8OS2.C29H29F3N8S2/c1-3-28(44)41-31-40-22(17-45-31)8-11-43-23(15-36)12-25-19(2)20(4-5-27(25)43)16-42-9-6-21(7-10-42)39-29-26-13-24(14-32(33,34)35)46-30(26)38-18-37-29;1-17-18(2-3-25-23(17)10-21(13-33)40(25)9-6-20-15-41-28(34)38-20)14-39-7-4-19(5-8-39)37-26-24-11-22(12-29(30,31)32)42-27(24)36-16-35-26/h3-5,12-13,17-18,21H,1,6-11,14,16H2,2H3,(H,37,38,39)(H,40,41,44);2-3,10-11,15-16,19H,4-9,12,14H2,1H3,(H2,34,38)(H,35,36,37).

What are the key properties of 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide?

1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 1275.52 g/mol, XLogP of 13.12, 18 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 158932726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).